[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate

C13H13F9O3 — CID 11176707

IUPAC[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
SMILESO=C(OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F9O3/c14-11(15,16)9(23)25-8-3-5-1-6(8)2-7(5)4-10(24,12(17,18)19)13(20,21)22/h5-8,24H,1-4H2
InChIKeyXYKQHZQFCFWWOG-UHFFFAOYSA-N
MW388.23 g/mol
LogP3.75
Rot. Bonds3

About [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate

[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate (PubChem CID 11176707) has the molecular formula C13H13F9O3 and a molecular weight of 388.23 g/mol. Its IUPAC name is [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
PubChem CID11176707
Molecular FormulaC13H13F9O3
Molecular Weight388.23 g/mol
Exact Mass388.07
IUPAC Name[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
SMILESO=C(OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F9O3/c14-11(15,16)9(23)25-8-3-5-1-6(8)2-7(5)4-10(24,12(17,18)19)13(20,21)22/h5-8,24H,1-4H2
InChIKeyXYKQHZQFCFWWOG-UHFFFAOYSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123796046
2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate
CID 130411198
[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 58252791
[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 59616257
1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate
CID 162588285
[5-[3,3,3-trifluoro-2-iodooxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 170046372
[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate
CID 130335861
[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate
CID 89424032
[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 58021748
1,1,1,3,3,3-hexafluoro-2-[[(5R)-5-sulfanyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[(5S)-5-sulfanyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[(6S)-6-sulfanyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[(6R)-6-sulfanyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol
CID 157286108
1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
CID 161272157
[5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 163675074

Frequently Asked Questions

What is the IUPAC name of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate (CID 11176707) is [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate is O=C(OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate?
The InChIKey is XYKQHZQFCFWWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F9O3/c14-11(15,16)9(23)25-8-3-5-1-6(8)2-7(5)4-10(24,12(17,18)19)13(20,21)22/h5-8,24H,1-4H2.
What are the key properties of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate?
[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate has a molecular weight of 388.23 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 11176707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).